#computational materials science

Self-Healing Ceramic Coating Seals Turbine Cracks at 800 °C

Inspired by natural glaze layers in cobalt superalloys, the new coating uses cobalt oxide migration to fill cracks, limit spallation, and protect extreme-environment engine components from heat-driven damage. In a recent research article available as an Article in Press in the journal Communications Materials, researchers developed a self-healing ceramic coating based on phase segregation in the CoO–Cr2O3 system that autonomously repairs thermally induced cracks at elevated temperatures, enhancing durability and lubricity for gas turbine engine applications. Extreme Environment Material Challenges Gas turbine engines experience extreme thermal and mechanical stresses, with surfaces exposed to temperature gradients that can reach 2000 °C, leading to material degradation through cracking and wear. Enhancing surface durability is essential for improving engine efficiency and meeting environmental targets.

After 200 years scientists finally crack the “dolomite problem”

A 200-year mystery is cracked as scientists finally grow dolomite—by learning how to wash away its flaws.

For more than two centuries, scientists tried and failed to grow dolomite in the lab under conditions thought to match how it forms in nature. A recent study has finally changed that. Researchers from the University of Michigan and Hokkaido University in Sapporo, Japan succeeded by developing a new theory based on detailed atomic simulations. Their work solves a long-standing geological puzzle known as the "Dolomite Problem." Dolomite is a widespread mineral found in iconic locations such as the Dolomite mountains in Italy, Niagara Falls and Utah's Hoodoos. It is abundant in rocks older than 100 million years, yet it is rarely seen forming in more recent environments.

AI-guided enzyme discovery enables 98.6% breakdown of polyurethane foam in hours

As the use of AI spreads through every industry and becomes more of a part of our lives every day, researchers are also looking into ways it can be used to solve some of the world's biggest problems. One of these problems is the world's reliance on plastics for making everything from clothing to medical supplies to food wrappers, which is creating a massive amount of non-biodegradable waste—with more and more piling on every day. Much of this ends up wreaking havoc on various ecosystems and creating an overabundance of microplastics that end up in our food and water supplies. Clearly, there is a need for recycling these materials. However, plastics remain one of the most difficult materials to recycle efficiently. But now, a team of researchers might have found a way to facilitate the process with the help of AI. Their study, published in Science, details how a neural network helped them find enzymes that can break down plastics faster and more efficiently than any they've found on their own.

Scientists reveal what really happens when water is trapped in tiny spaces

Water has been studied more than almost any other substance, yet scientists have long debated a surprisingly simple question: What happens to its chemistry when it is squeezed into spaces only a few molecules wide? Those tiny spaces exist throughout nature and technology, including nanoscale pores, membranes, and biological channels. A new study has now found that the answer is more nuanced than researchers once believed, helping resolve years of conflicting results. Why Water Splitting Matters One of water's defining chemical properties is its ability to split into two charged particles: H3O+ (the hydronium ion) and OH- (the hydroxide ion). This process determines pH, which measures how acidic or alkaline (basic) a solution is, and plays a central role in acid-base chemistry. It influences everything from the enzymes that keep your cells functioning to the reactions that occur inside batteries.

Scientists solve 100-year-old mystery behind rubber that powers modern life

Every time you drive, board a plane or water your lawn, you're relying on a material that has quietly powered modern life for nearly a century—reinforced rubber. It's in car and aircraft tires, industrial seals, medical devices and countless everyday products. Yet despite its ubiquity and its central role in the $260 billion global tire industry, scientists have never fully understood why it works so well. Until now. Cracking rubber's long-standing mystery A research team led by University of South Florida engineering Professor David Simmons solved one of the oldest mysteries in materials science: How adding tiny particles known as carbon black transforms soft, stretchy rubber into something strong enough to support the weight of a fully loaded jet. Their findings, published this week in the journal Proceedings of the National Academy of Sciences, provide an answer and offer a new way of thinking about how to design safer, longer-lasting materials.

MIT just made aluminum 5x stronger with 3D printing

MIT just engineered a printable aluminum that’s stronger, lighter, and tough enough to reshape the future of flight.

MIT engineers have created a new aluminum alloy that can be 3D printed, tolerates extreme heat, and reaches strength levels far beyond conventional aluminum. Tests show the material is five times stronger than aluminum made using standard manufacturing techniques. The alloy is produced by combining aluminum with several other elements, chosen through a process that blends computer simulations with machine learning. This approach dramatically narrowed the search for the right recipe. Traditional methods would have required evaluating more than 1 million possible material combinations, but the machine learning model reduced that number to just 40 promising options before identifying the optimal formula.

AI turns electron microscopy into materials insights in minutes

An electron microscopy image can capture atoms arranged in a crystal lattice or defects threading through a semiconductor material, but turning that image into materials insight can take weeks of careful analysis. Now, an autonomous artificial intelligence platform developed at Cornell can do that work in minutes. The EMSeek platform, reported April 1 in Science Advances, streamlines materials research by identifying key features in a microscopy image, determining the crystal structure, predicting material properties, comparing results with existing scientific literature, and generating a report within a single, integrated workflow. "Electron microscopy produces incredibly rich information, but the bottleneck is often turning those images into usable scientific understanding," said corresponding author Fengqi You, the Roxanne E. and Michael J. Zak Professor in Energy Systems at the Cornell Duffield College of Engineering. You is also co-director of the Cornell University AI for Science Institute.

A bizarre new state of matter may be hiding inside Uranus and Neptune

The deep interiors of ice giant planets such as Uranus and Neptune may contain a previously unknown form of matter. This possibility comes from new computer simulations conducted by Carnegie scientists Cong Liu and Ronald Cohen. Their study, published in Nature Communications, suggests that carbon hydride could take on an unusual quasi-one-dimensional superionic state under the intense pressures and temperatures found far beneath the surfaces of these distant planets.